CAS RN: 661-82-5
3-Chloro-2,2,3,3-tetrafluoropropionic Acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260410 | 1g / 5g / 25g / 100g | Confirm by inquiry | Shanghai, Guangdong | 5-7 business days | Inquiry |
- Product code: ICTC2356
- Purity/Analytical Methods: >98.0%(T)
661-82-5 / 3-chloro-2,2,3,3-tetrafluoropropanoic acid
Basic Information
CAS
661-82-5
Multi CAS
Yes
Molecular Formula
C3HCLF4O2
Molecular Weight
180.480000
Exact Mass
179.960120
InChI
InChI=1S/C3HClF4O2/c4-3(7,8)2(5,6)1(9)10/h(H,9,10)
InChIKey
XJRMCFMZGRJXEZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
23.38
TPSA
37.3
LogP / Solubility
WLOGP
1.54
MLOGP
1.35
XLogP3
1.8
Consensus LogP
1.56
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
